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Articles 1 - 11 of 11
Full-Text Articles in Polymer Science
Convergence Of High Throughput Experimentation And Machine Learning To Rapidly Advance Application-Specific Polymer Development, Mashrafee Aryan, Daniel Struble, Felix Campbell, Saroj Upreti, S. M.Ashik Abedin, Aahil Khambawla, Jeetain Mittal, Michael S. Dimitriyev, Emily B. Pentzer, Svetlana A. Sukhishvili, Xiaodan Gu, Boran Ma
Convergence Of High Throughput Experimentation And Machine Learning To Rapidly Advance Application-Specific Polymer Development, Mashrafee Aryan, Daniel Struble, Felix Campbell, Saroj Upreti, S. M.Ashik Abedin, Aahil Khambawla, Jeetain Mittal, Michael S. Dimitriyev, Emily B. Pentzer, Svetlana A. Sukhishvili, Xiaodan Gu, Boran Ma
Faculty Publications
Machine learning (ML) has heavily influenced the way scientific study is done with demonstrated successes in nearly every field. However, furthering performance and explainability of ML models in increasingly complex systems and with increasingly demanding outcomes requires a significant influx of high-quality data. To that end, this Review covers some of the techniques, instrumentation, and methodologies that have shown promise for significantly accelerating the discovery of polymer materials, optimization of their properties, and elucidation of property–application relationships through high throughput (HT) experimentation, characterization, and analysis. Attention is given to not only ML, but also to hardware advancements and their synergy …
Machine Learning Prediction Of Glass Transition Temperature Of Conjugated Polymers From Chemical Structure, Amirhadi Alesadi, Zhiqiang Cao, Zhaofan Li, Song Zhang, Haoyu Zhao, Xiaodan Gu, Wenjie Xia
Machine Learning Prediction Of Glass Transition Temperature Of Conjugated Polymers From Chemical Structure, Amirhadi Alesadi, Zhiqiang Cao, Zhaofan Li, Song Zhang, Haoyu Zhao, Xiaodan Gu, Wenjie Xia
Faculty Publications
Predicting the glass transition temperature (Tg) is of critical importance as it governs the thermomechanical performance of conjugated polymers (CPs). Here, we report a predictive modeling framework to predict Tg of CPs through the integration of machine learning (ML), molecular dynamics (MD) simulations, and experiments. With 154 Tg data collected, an ML model is developed by taking simplified “geometry” of six chemical building blocks as molecular features, where side-chain fraction, isolated rings, fused rings, and bridged rings features are identified as the dominant ones for Tg. MD simulations further unravel the fundamental roles …
Approaching Disorder-Tolerant Semiconducting Polymers, Xinwen Yan, Miao Xiong, Xin Yu Deng, Kai Kai Liu, Jia Tong Li, Xue Qing Wang, Song Zhang, Nathaniel Prine, Zhuoqiong Zhang, Wanying Huang, Yishan Wang, Jie Yu Wang, Xiaodan Gu, Shu Kong So, Jia Zhu, Ting Lei
Approaching Disorder-Tolerant Semiconducting Polymers, Xinwen Yan, Miao Xiong, Xin Yu Deng, Kai Kai Liu, Jia Tong Li, Xue Qing Wang, Song Zhang, Nathaniel Prine, Zhuoqiong Zhang, Wanying Huang, Yishan Wang, Jie Yu Wang, Xiaodan Gu, Shu Kong So, Jia Zhu, Ting Lei
Faculty Publications
Doping has been widely used to control the charge carrier concentration in organic semiconductors. However, in conjugated polymers, n-doping is often limited by the tradeoff between doping efficiency and charge carrier mobilities, since dopants often randomly distribute within polymers, leading to significant structural and energetic disorder. Here, we screen a large number of polymer building block combinations and explore the possibility of designing n-type conjugated polymers with good tolerance to dopant-induced disorder. We show that a carefully designed conjugated polymer with a single dominant planar backbone conformation, high torsional barrier at each dihedral angle, and zigzag backbone curvature is highly …
Noise And Detectivity Limits In Organic Shortwave Infrared Photodiodes With Low Disorder, Zhenghui Wu, Ning Li, Naresh Eedugurala, Jason D. Azoulay, Dong Seok Leem, Tse Nga Ng
Noise And Detectivity Limits In Organic Shortwave Infrared Photodiodes With Low Disorder, Zhenghui Wu, Ning Li, Naresh Eedugurala, Jason D. Azoulay, Dong Seok Leem, Tse Nga Ng
Faculty Publications
© 2020, The Author(s). To achieve high detectivity in infrared detectors, it is critical to reduce the device noise. However, for non-crystalline semiconductors, an essential framework is missing to understand and predict the effects of disorder on the dark current. This report presents experimental and modeling studies on the noise current in exemplar organic bulk heterojunction photodiodes, with 10 donor–acceptor combinations spanning wavelength between 800 and 1600 nm. A significant reduction of the noise and higher detectivity were found in devices using non-fullerene acceptors (NFAs) in comparison to those using fullerene derivatives. The low noise in NFA blends was attributed …
Homotopy Simulation Of Dissipative Micropolar Flow And Heat Transfer From A Two-Dimensional Body With Heat Sink Effect: Applications In Polymer Coating, O. A. Bég, B. Vasu, A. K. Ray, T. A. Beg, A. Kadir, H. J. Leonard, Rama S. R. Gorla
Homotopy Simulation Of Dissipative Micropolar Flow And Heat Transfer From A Two-Dimensional Body With Heat Sink Effect: Applications In Polymer Coating, O. A. Bég, B. Vasu, A. K. Ray, T. A. Beg, A. Kadir, H. J. Leonard, Rama S. R. Gorla
Faculty Publications
Non-Newtonian flow from a wedge constitutes a fundamental problem in chemical engineering systems and is relevant to processing of polymers, coating systems, etc. Motivated by such applications, the homotopy analysis method (HAM) was employed to obtain semi-analytical solutions for thermal convection boundary layer flow of incompressible micropolar fluid from a two-dimensional body (wedge). Viscous dissipation and heat sink effects were included. The non-dimensional boundary value problem emerges as a system of nonlinear coupled ordinary differential equations, by virtue of suitable coordinate transformations. The so-called Falkner-Skan flow cases are elaborated. Validation of the HAM solutions was achieved with earlier simpler models, …
High Temperature Proton Exchange Membranes With Enhanced Proton Conductivities At Low Humidity And High Temperature Based On Polymer Blends And Block Copolymers Of Poly(1,3-Cyclohexadiene) And Poly(Ethylene Glycol), Shawn Deng, Mohammad K. Hassan, Amol Nalawade, Kelly A. Perry, Karren L. More, Kenneth A. Mauritz, Marshall T. Mcdonnell, David J. Keffer, Jimmy W. Mays
High Temperature Proton Exchange Membranes With Enhanced Proton Conductivities At Low Humidity And High Temperature Based On Polymer Blends And Block Copolymers Of Poly(1,3-Cyclohexadiene) And Poly(Ethylene Glycol), Shawn Deng, Mohammad K. Hassan, Amol Nalawade, Kelly A. Perry, Karren L. More, Kenneth A. Mauritz, Marshall T. Mcdonnell, David J. Keffer, Jimmy W. Mays
Faculty Publications
Hot (at 120 °C) and dry (20% relative humidity) operating conditions benefit fuel cell designs based on proton exchange membranes (PEMs) and hydrogen due to simplified system design and increasing tolerance to fuel impurities. Presented are preparation, partial characterization, and multi-scale modeling of such PEMs based on cross-linked, sulfonated poly(1,3-cyclohexadiene) (xsPCHD) blends and block copolymers with poly(ethylene glycol) (PEG). These low cost materials have proton conductivities 18 times that of current industry standard Nafion at hot, dry operating conditions. Among the membranes studied, the blend xsPCHD-PEG PEM displayed the highest proton conductivity, which exhibits a morphology with higher connectivity of …
Hydrocarbon-Based Fuel Cell Membranes: Sulfonated Crosslinked Poly(1,3-Cyclohexadiene) Membranes For High Temperature Polymer Electrolyte Fuel Cells, Suxiang Deng, Mohammad K. Hassan, Kenneth A. Mauritz, Jimmy W. Mays
Hydrocarbon-Based Fuel Cell Membranes: Sulfonated Crosslinked Poly(1,3-Cyclohexadiene) Membranes For High Temperature Polymer Electrolyte Fuel Cells, Suxiang Deng, Mohammad K. Hassan, Kenneth A. Mauritz, Jimmy W. Mays
Faculty Publications
High temperature fuel cell membranes based on poly(1,3-cyclohexadiene) were prepared by a Polymerization-Crosslinking-Sulfonation (PCS) approach, and a broad range of membrane compositions were achieved using various sulfonating reagents and reaction conditions. Membranes were characterized for their proton conductivity and thermal degradation behavior. Some of the membranes showed up to a 68% increase in proton conductivity as compared to Nafion under the same conditions (100% relative humidity and 120 °C). Thermogravimetric analysis revealed that these membranes are thermally stable up to 200 °C. High proton conductivity and thermal stability, combined with much lower cost as compared to Nafion®, make these materials …
Morphology And Magnetic Properties Of Sulfonated Poly[Styrene-(Ethylene/Butylene)-Styrene]/Iron Oxide Composites, Sateesh K. Peddini, Huy N. Pham, Leonard Spinu, James L. Weston, David E. Nikles, Kenneth A. Mauritz
Morphology And Magnetic Properties Of Sulfonated Poly[Styrene-(Ethylene/Butylene)-Styrene]/Iron Oxide Composites, Sateesh K. Peddini, Huy N. Pham, Leonard Spinu, James L. Weston, David E. Nikles, Kenneth A. Mauritz
Faculty Publications
α-Fe2O3 structures were initiated in the sulfonated polystyrene block domains of poly[styrene–(ethylene/butylene)–styrene] (SEBS) block copolymers via a domain-targeted in-situ chemical precipitation method. The crystal structure of these particles was determined using wide-angle X-ray diffraction and selected area electron diffraction using a transmission electron microscope (TEM). TEM revealed that for less sulfonated SEBS (10 mole%), nanoparticles were aggregated with aggregate size range of 100–150 nm whereas for high sulfonation (16 and 20 mole% sSEBS) there were needle-like structures with length and width of 200–250 nm and 50 nm, respectively. Dynamic mechanical analyses suggest that initial iron oxide nanoparticle …
One-Step Production Of Long-Chain Hydrocarbons From Waste-Biomass-Derived Chemicals Using Bi-Functional Heterogeneous Catalysts, Cun Wen, Elizabeth A. Barrow, Jason R. Hattrick-Simpers, Jochen A. Lauterbach
One-Step Production Of Long-Chain Hydrocarbons From Waste-Biomass-Derived Chemicals Using Bi-Functional Heterogeneous Catalysts, Cun Wen, Elizabeth A. Barrow, Jason R. Hattrick-Simpers, Jochen A. Lauterbach
Faculty Publications
n this study, we demonstrate the production of long-chain hydrocarbons (C8+) from 2-methylfuran (2MF) and butanal in a single step reactive process by utilizing a bi-functional catalyst with both acid and metallic sites. Our approach utilizes a solid acid for the hydroalkylation function and as a support as well as a transition metal as hydrodeoxygenation catalyst. A series of solid acids was screened, among which MCM-41 demonstrated the best combination of activity and stability. Platinum nanoparticles were then incorporated into the MCM-41. The Pt/MCM-41 catalyst showed 96% yield for C8+ hydrocarbons and the catalytic performance was stable …
Mechanical Characterization Of Polymer Electrolyte Membrane With Optical Methods, Xinyu Huang, Luis Alva, Jay Neutzler
Mechanical Characterization Of Polymer Electrolyte Membrane With Optical Methods, Xinyu Huang, Luis Alva, Jay Neutzler
Faculty Publications
Mechanical properties of polymer electrolyte membrane have important implications in the endurance of many electrochemical energy conversion devices [1]. Mechanical experiments are effective method to reveal discrete damage developed in the membrane by quantifying the change of mechanical strength and toughness. Regular strain measurement methods are overly intrusive to the thin and relatively fragile polymer electrolyte membrane; hence optical-based minimal invasive stress/strain measurement methods are studied.
Inhomogeneous Degradation Of Polymer Electrolyte Membrane In Pem Fuel Cells, Xinyu Huang, Wonseok Yoon
Inhomogeneous Degradation Of Polymer Electrolyte Membrane In Pem Fuel Cells, Xinyu Huang, Wonseok Yoon
Faculty Publications
Membrane durability is one of the technical barriers for the commercialization of polymer electrolyte membrane (PEM) fuel cells. Membrane embrittlement (a form of mechanical weakening) can lead to the frequently observed “sudden death” behavior of PEM fuel cells. It is the objective of this study to explore the fundamental mechanisms of the mechanical weakening of perfluorosulfonic acid (PFSA) based electrolyte membranes during the accelerated degradation test.